2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 653214
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H19N5O2/c1-9-15(11(3)21)10(2)20(18-9)7-14(22)19-5-4-12-13(6-19)17-8-16-12/h8H,4-7H2,1-3H3,(H,16,17)
• InChIKey: HOTNYODYRZSTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 1-{3,5-dimethyl-1-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.444246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7050785
• LogD (pH = 7.4): -1.1899365
• Log P: -1.1732591
• 摩尔折射率: 93.1483 cm^3
• 极化性: 30.542187 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.85
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3